The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆87Jun 26, 2026Updated this week
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jun 25, 2025Updated last year
- A deep learning framework for predicting chemical synthesis☆27Aug 12, 2024Updated last year
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2024. The page is hosted by the …☆24May 22, 2024Updated 2 years ago
- A Reproducible Untargeted Metabolomics Data Processing Pipeline☆11Mar 18, 2021Updated 5 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆84Jan 23, 2026Updated 5 months ago
- ☆12Jul 3, 2021Updated 4 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Code repository for the course "Forecasting with Machine Learning Models"☆31Mar 12, 2025Updated last year
- Practical Machine Learning with LightGBM and Python, published by Packt☆29Dec 15, 2025Updated 6 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆178Mar 26, 2026Updated 3 months ago
- Microbial Phenotype Prediction, successor to PICA, implemented with Python 3.7 and scikit-learn☆12Sep 10, 2021Updated 4 years ago
- ☆13Jul 16, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Repository for the companion Colab notebook of the Domain-Specific Small Language Models book.☆58Jun 7, 2026Updated 3 weeks ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆100Apr 11, 2026Updated 2 months ago
- The Regularization Cookbook, published by Packt☆16Mar 2, 2026Updated 4 months ago
- ☆19Jun 3, 2024Updated 2 years ago
- deep learning based prediction of structures and functional groups from MS/MS spectra☆13Jan 31, 2025Updated last year
- ☆46Dec 30, 2025Updated 6 months ago
- ☆11Jan 5, 2022Updated 4 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆90Aug 1, 2024Updated last year
- ☆14Sep 14, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- This is a LinkedIn Learning repo for Machine Learning with Python: Association Rules.☆18Jun 11, 2024Updated 2 years ago
- Community-Maintained Version of mordred☆107Jun 23, 2026Updated last week
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity☆30Apr 4, 2021Updated 5 years ago
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- ☆32May 8, 2024Updated 2 years ago
- Code for the Data Without Labels☆31May 14, 2025Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 18, 2025Updated 8 months ago
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆42Feb 3, 2026Updated 4 months ago
- ☆27May 22, 2024Updated 2 years ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- Introduction to Ancient Metagenomics Book☆16Jun 25, 2026Updated last week
- Graph RAG workshop using Kùzu and LanceDB for hybrid RAG☆35Jan 12, 2025Updated last year
- ☆27Feb 10, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated 3 weeks ago